CCL: W:Any open-source software for generation of common chemical file
format
- From: sangeetha <srdshigella2001~!~yahoo.co.in>
- Subject: CCL: W:Any open-source software for generation of common
chemical file format
- Date: Wed, 14 Sep 2005 10:29:07 +0100 (BST)
Sent to CCL by: sangeetha [srdshigella2001~!~yahoo.co.in]
Hi,
Did u use Babel.
See this links helps.
you can write a small script for doing a batch
process.good luc!!
http://openbabel.sourceforge.net/usage.shtml
regards
sangeetha.
--- CCL <owner-chemistry~!~ccl.net> wrote:
>
> Sent to CCL by: "Lei Huang" [hxbus!^!yahoo.com]
> Dear CCLers:
>
> I need to convert some short peptide
> sequences(hundreds of them) into one of the common
> used chemical file formats (SDF,SMILES etc.) and
> then use them in JOELib or CDK. I know it can be
> done in some commerical packages. However, is there
> any open source software out there that can perform
> the same task in a batch manner? I'd appreciate if
> you could give some clues.
>
> Lei Huang
> M/C 563
> University of Illinois at Chicago
> Chicago, IL 60612
> Email: hxbus AT yahoo DOT com
>
>
>
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S.SANGEETHA
CENTER FOR COMPUTATIONAL BIOLOGY
JAWAHARLAL NEHRU UNIVERSITY
NEWDELHI-110067
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